GENERAL INFO

Title: 000006254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 O 8 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2043.89965494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 3.9449 0.0023 3.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7206 -152.5674 -179.3524 -0.0146 -5.4840 -0.0253

JOB |

Energies

Energy Value Units
SCF Done: -2043.89967722 Eh
Zero-point correction 0.207818 Eh
Thermal correction to Energy 0.231411 Eh
Thermal correction to Enthalpy 0.232355 Eh
Thermal correction to Gibbs Free Energy 0.150517 Eh
Sum of electronic and zero-point Energies -2043.691859 Eh
Sum of electronic and thermal Energies -2043.668267 Eh
Sum of electronic and thermal Enthalpies -2043.667322 Eh
Sum of electronic and thermal Free Energies -2043.749160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 3.9450 0.0018 3.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8928 -154.5298 -179.1800 -0.0336 -5.4282 -0.0323

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